Chemical Multiverse: An Expanded View of Chemical Space

13 May 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community´s attention. The large- and ultra-large chemical spaces are associated not only with the significant increase in the number of compounds that can potentially be made and exist but also with the increasing number of experimental and calculated descriptors that are emerging that encode the molecular structure and/or property aspects of the molecules. Due to the importance and continued evolution of compound libraries, herein, we discuss definitions proposed in the literature for chemical space. We also introduce the concept of chemical multiverse as an alternative view of the chemical space and discuss it considering a related idea: consensus chemical space.


chemical multiverse
chemical space
drug discovery
machine learning
molecular representation
structure-property relationships
ultra-large chemical library


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